PC-Compounds ::= { { id { id cid 53313381 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { cl, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30 }, aid2 { 27, 30, 30, 30, 18, 31, 55, 31, 12, 13, 14, 15, 18, 42, 11, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 16, 19, 21, 40, 18, 20, 22, 41, 23, 43, 24, 44, 45, 23, 46, 25, 26, 47, 48, 49, 50, 27, 51, 28, 52, 29, 29, 53, 54, 31 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 18, top 20, bottom 22, below 41, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 81464, 10, -4 }, { 25057, 10, -4 }, { 28717, 10, -4 }, { 38717, 10, -4 }, { 55484, 10, -4 }, { 51038, 10, -4 }, { 42378, 10, -4 }, { 20843, 10, -4 }, { 38163, 10, -4 }, { 5016, 10, -4 }, { 10016, 10, -4 }, { 11707, 10, -4 }, { 19797, 10, -4 }, { 29503, 10, -4 }, { 38163, 10, -4 }, { 29503, 10, -4 }, { 46823, 10, -4 }, { 46823, 10, -4 }, { 46823, 10, -4 }, { 38163, 10, -4 }, { 38163, 10, -4 }, { 55484, 10, -4 }, { 46823, 10, -4 }, { 38163, 10, -4 }, { 64144, 10, -4 }, { 55484, 10, -4 }, { 72804, 10, -4 }, { 64144, 10, -4 }, { 72804, 10, -4 }, { 33717, 10, -4 }, { 42378, 10, -4 }, { 0, 10, 0 }, { 867, 10, -4 }, { 11932, 10, -4 }, { 4352, 10, -4 }, { 6691, 10, -4 }, { 14807, 10, -4 }, { 25997, 10, -4 }, { 20446, 10, -4 }, { 24134, 10, -4 }, { 46823, 10, -4 }, { 32794, 10, -4 }, { 52193, 10, -4 }, { 32057, 10, -4 }, { 36043, 10, -4 }, { 38163, 10, -4 }, { 52193, 10, -4 }, { 44363, 10, -4 }, { 38163, 10, -4 }, { 31963, 10, -4 }, { 64144, 10, -4 }, { 50114, 10, -4 }, { 64144, 10, -4 }, { 78174, 10, -4 }, { 56407, 10, -4 } }, y { { 512, 10, -2 }, { 10106, 10, -3 }, { 114721, 10, -4 }, { 974, 10, -2 }, { 362, 10, -2 }, { 10606, 10, -3 }, { 12106, 10, -3 }, { 262, 10, -2 }, { 362, 10, -2 }, { 29564, 10, -4 }, { 38224, 10, -4 }, { 22133, 10, -4 }, { 36145, 10, -4 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 562, 10, -2 }, { 62, 10, -2 }, { 562, 10, -2 }, { 112, 10, -2 }, { 662, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 10606, 10, -3 }, { 11106, 10, -3 }, { 33208, 10, -4 }, { 24957, 10, -4 }, { 44121, 10, -4 }, { 40746, 10, -4 }, { 18488, 10, -4 }, { 16763, 10, -4 }, { 36145, 10, -4 }, { 42311, 10, -4 }, { 81, 10, -2 }, { 574, 10, -2 }, { 393, 10, -2 }, { 243, 10, -2 }, { 57277, 10, -4 }, { 50374, 10, -4 }, { 0, 10, 0 }, { 81, 10, -2 }, { 662, 10, -2 }, { 724, 10, -2 }, { 662, 10, -2 }, { 45, 10, -1 }, { 693, 10, -2 }, { 774, 10, -2 }, { 693, 10, -2 }, { 10916, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 19, 21, 22, 22, 25, 26, 27, 28 }, aid2 { 15, 16, 19, 21, 20, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 494, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B31800400000000000000000000000001600000003060 00000000000000014000001F02100800000D0AC1983432C883C00200880225D258008200002107 00088801087688086032C19791942008609400C8C8071888C08E80000020000000200000004000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2 ,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-N-[2-(1-pyrrolidinyl)phenyl]butanamide; 2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butan amide;2,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2 ,2,2-trifluoroacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-N-(2-pyrrolidin-1-ylphenyl)butanamide;2 ,2,2-tris(fluoranyl)ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-N-(2-pyrrolidinophenyl)butyramide;2,2,2 -trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23ClN2O.C2HF3O2/c1-2-17(15-8-7-9-16(21)14-15) 20(24)22-18-10-3-4-11-19(18)23-12-5-6-13-23;3-2(4,5)1(6)7/h3-4,7-11,14,17H,2,5 -6,12-13H2,1H3,(H,22,24);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CZNNMINHDDHXFP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.1427548" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24ClF3N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC(=CC=C1)Cl)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F) F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC(=CC=C1)Cl)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F) F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 696, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.1427548" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }